2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide

C24H20ClFN4O3 — CID 169423398

IUPAC2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H20ClFN4O3/c1-27-21(31)12-29-13-24(19-9-15(25)2-4-18(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-8-16(26)3-5-17(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)
InChIKeyPTDYSCNPSMHTMS-UHFFFAOYSA-N
MW466.90 g/mol
LogP2.90
Rot. Bonds3

About 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide

2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide (PubChem CID 169423398) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
PubChem CID169423398
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Name2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C24H20ClFN4O3/c1-27-21(31)12-29-13-24(19-9-15(25)2-4-18(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-8-16(26)3-5-17(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)
InChIKeyPTDYSCNPSMHTMS-UHFFFAOYSA-N
XLogP2.90
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The IUPAC name of 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide (CID 169423398) is 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide is CNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The InChIKey is PTDYSCNPSMHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-27-21(31)12-29-13-24(19-9-15(25)2-4-18(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-8-16(26)3-5-17(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31).
What are the key properties of 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide has a molecular weight of 466.90 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1'-(7-fluoroisoquinolin-4-yl)-1,2'-dioxospiro[3H-isoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide is sourced from PubChem (CID 169423398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).